(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one

C13H18O3 — CID 72723104

IUPAC(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one
SMILESC[C@@]12CC3(CC[C@H]1C(=O)[C@H]1C[C@H]12)OCCO3
InChIInChI=1S/C13H18O3/c1-12-7-13(15-4-5-16-13)3-2-9(12)11(14)8-6-10(8)12/h8-10H,2-7H2,1H3/t8-,9-,10+,12+/m0/s1
InChIKeyDZLABRLAXOVTBU-UXCLJVHYSA-N
MW222.28 g/mol
LogP1.75
Rot. Bonds

About (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one

(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one (PubChem CID 72723104) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one.

Molecular Properties

Compound Name(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one
PubChem CID72723104
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one
SMILESC[C@@]12CC3(CC[C@H]1C(=O)[C@H]1C[C@H]12)OCCO3
InChIInChI=1S/C13H18O3/c1-12-7-13(15-4-5-16-13)3-2-9(12)11(14)8-6-10(8)12/h8-10H,2-7H2,1H3/t8-,9-,10+,12+/m0/s1
InChIKeyDZLABRLAXOVTBU-UXCLJVHYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one?
The IUPAC name of (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one (CID 72723104) is (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one.
What is the SMILES notation for (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one?
The canonical SMILES for (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one is C[C@@]12CC3(CC[C@H]1C(=O)[C@H]1C[C@H]12)OCCO3.
What is the InChIKey of (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one?
The InChIKey is DZLABRLAXOVTBU-UXCLJVHYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-7-13(15-4-5-16-13)3-2-9(12)11(14)8-6-10(8)12/h8-10H,2-7H2,1H3/t8-,9-,10+,12+/m0/s1.
What are the key properties of (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one?
(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one has a molecular weight of 222.28 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one is sourced from PubChem (CID 72723104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).